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Identification
NameO-Phosphoethanolamine
Accession NumberDB01738  (DB04403, EXPT02671)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
Colamine phosphoric acidNot AvailableNot Available
PhosphorylethanolamineNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1071-23-4
WeightAverage: 155.0896
Monoisotopic: 155.034744325
Chemical FormulaC3H10NO4P
InChI KeyKUQZVISZELWDNZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H10NO4P/c4-2-1-3-8-9(5,6)7/h1-4H2,(H2,5,6,7)
IUPAC Name
(3-aminopropoxy)phosphonic acid
SMILES
NCCCOP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphoric Acids and Derivatives
SubclassOrganophosphate Esters
Direct parentOrganophosphate Esters
Alternative parentsOrganic Phosphoric Acids; Polyamines; Monoalkylamines
Substituentspolyamine; primary amine; primary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.8929
Blood Brain Barrier + 0.7352
Caco-2 permeable - 0.6239
P-glycoprotein substrate Non-substrate 0.7014
P-glycoprotein inhibitor I Non-inhibitor 0.896
P-glycoprotein inhibitor II Non-inhibitor 0.9627
Renal organic cation transporter Non-inhibitor 0.8457
CYP450 2C9 substrate Non-substrate 0.8409
CYP450 2D6 substrate Non-substrate 0.7827
CYP450 3A4 substrate Non-substrate 0.6964
CYP450 1A2 substrate Non-inhibitor 0.8481
CYP450 2C9 substrate Non-inhibitor 0.9186
CYP450 2D6 substrate Non-inhibitor 0.9447
CYP450 2C19 substrate Non-inhibitor 0.9092
CYP450 3A4 substrate Non-inhibitor 0.8276
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9621
Ames test Non AMES toxic 0.6669
Carcinogenicity Non-carcinogens 0.7269
Biodegradation Not ready biodegradable 0.5387
Rat acute toxicity 1.7762 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7061
hERG inhibition (predictor II) Non-inhibitor 0.8376
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point241-243 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility2.55e+01 g/lALOGPS
logP-1.3ALOGPS
logP-2.4ChemAxon
logS-0.78ALOGPS
pKa (strongest acidic)1.77ChemAxon
pKa (strongest basic)10.14ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area92.78ChemAxon
rotatable bond count4ChemAxon
refractivity31.95ChemAxon
polarizability13.25ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00346
ChEBI17553
ChEMBL
HETPSE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Protein kinase C beta type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein kinase C beta type P05771 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15